tert-butyl N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]methyl]piperidin-4-yl]carbamate

C33H36FN7O2 — CID 58711715

About tert-butyl N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 58711715) has the molecular formula C33H36FN7O2 and a molecular weight of 581.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 58711715
• Molecular Formula: C33H36FN7O2
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.29
• IUPAC Name: tert-butyl N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]methyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(Cc2cccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
• InChI: InChI=1S/C33H36FN7O2/c1-33(2,3)43-32(42)39-26-12-14-40(15-13-26)20-23-7-5-9-28-30(23)31(36-21-35-28)38-27-10-11-29-24(17-27)18-37-41(29)19-22-6-4-8-25(34)16-22/h4-11,16-18,21,26H,12-15,19-20H2,1-3H3,(H,39,42)(H,35,36,38)
• InChIKey: OZXCRJYVSSCDTD-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]methyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]methyl]piperidin-4-yl]carbamate (CID 58711715) is tert-butyl N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]methyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]methyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2cccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.

What is the InChIKey of tert-butyl N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]methyl]piperidin-4-yl]carbamate?

The InChIKey is OZXCRJYVSSCDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O2/c1-33(2,3)43-32(42)39-26-12-14-40(15-13-26)20-23-7-5-9-28-30(23)31(36-21-35-28)38-27-10-11-29-24(17-27)18-37-41(29)19-22-6-4-8-25(34)16-22/h4-11,16-18,21,26H,12-15,19-20H2,1-3H3,(H,39,42)(H,35,36,38).

What are the key properties of tert-butyl N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]methyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 581.70 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 58711715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).